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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2NaAl3F12 by Materials Project

Rb2NaAl3F12 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.92–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.22 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with six AlF6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Na–F bond distances ranging from 2.28–2.38 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF6 octahedra and corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of Al–F bond distances ranging from 1.77–1.87 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF6 octahedra and corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Al–F bond distances ranging from 1.78–1.87 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF6 octahedra and corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Al–F bond distances ranging from 1.76–1.87 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two Al3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+, one Na1+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+, one Na1+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two Al3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Na1+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NaAl6F21 by Materials Project

Rb2NaAl6F21 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.90–3.39 Å. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six AlF6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Na–F bond distances ranging from 2.32–2.37 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one NaF6 octahedra and corners with five AlF6 octahedra. The corner-sharing octahedra tilt angles range from 11–63°. There are a spread of Al–F bond distances ranging from 1.77–1.85 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one NaF6 octahedra and corners with five AlF6 octahedra. The corner-sharing octahedra tilt angles range from 11–56°. There are a spread of Al–F bond distances ranging from 1.76–1.85 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one NaF6 octahedra and corners with five AlF6 octahedra. The corner-sharing octahedra tilt angles range from 14–60°. There are a spread of Al–F bond distances ranging from 1.77–1.85 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Na1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two Al3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two Al3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two Al3+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Na1+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two Al3+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two Al3+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Na1+, and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNa2AlF6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NaAlF6 by Materials Project

Rb2NaAlF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent AlF6 octahedra. All Rb–F bond lengths are 3.00 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.38 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.85 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Al3+ atom.

36 MATERIALS SCIENCE↗